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{
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{
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{
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{
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{
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{
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"created_at": "2022-09-04T14:47:41.822155Z",
"structure_string": "Sr6 La2 Ti4 Mn4 O24\n1.0\n3.987196 -0.004920 3.912172\n-3.986481 7.775931 3.902122\n-3.972207 -7.771651 3.907052\nSr La Ti Mn O\n6 2 4 4 24\ndirect\n0.000889 0.374801 0.125273 Sr\n0.500495 0.874501 0.125197 Sr\n0.000983 0.623481 0.869891 Sr\n0.500872 0.123448 0.869851 Sr\n0.500636 0.624706 0.377371 Sr\n0.000682 0.124709 0.377374 Sr\n0.499086 0.373609 0.620602 La\n0.999811 0.873338 0.620571 La\n0.499231 0.499270 0.996351 Ti\n0.999157 0.999180 0.996302 Ti\n0.500968 0.248085 0.247297 Ti\n0.000968 0.748055 0.247353 Ti\n0.502810 0.998009 0.500292 Mn\n0.000693 0.250326 0.749281 Mn\n0.002831 0.498111 0.500229 Mn\n0.500357 0.750201 0.749333 Mn\n0.252410 0.621223 0.623409 O\n0.752594 0.121149 0.623368 O\n0.005650 0.372535 0.623209 O\n0.504673 0.872512 0.623268 O\n0.763172 0.618939 0.621969 O\n0.263353 0.119041 0.621951 O\n0.246650 0.127556 0.127815 O\n0.746531 0.627564 0.127875 O\n0.496824 0.377991 0.128020 O\n0.996753 0.877894 0.127876 O\n0.744028 0.128045 0.126269 O\n0.243872 0.627975 0.126347 O\n0.745375 0.878616 0.872821 O\n0.245399 0.378641 0.872892 O\n0.753064 0.374006 0.381590 O\n0.253033 0.874027 0.381573 O\n0.004768 0.624158 0.380507 O\n0.504795 0.124144 0.380489 O\n0.493377 0.629573 0.873956 O\n0.993664 0.129419 0.873754 O\n0.262069 0.373048 0.383486 O\n0.761872 0.872900 0.383581 O\n0.227737 0.882547 0.870748 O\n0.727869 0.382666 0.870661 O\n",
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{
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"created_at": "2022-09-04T14:48:22.957533Z",
"structure_string": "V4 S4 O16 F12\n1.0\n7.184762 0.000000 0.000000\n0.000000 8.207036 0.000000\n0.000000 0.000000 10.642329\nV S O F\n4 4 16 12\ndirect\n0.000000 0.000000 0.000000 V\n0.000000 0.500000 0.500000 V\n0.500000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 V\n0.250000 0.178569 0.500000 S\n0.250000 0.678569 0.000000 S\n0.750000 0.821431 0.500000 S\n0.750000 0.321431 0.000000 S\n0.103888 0.305285 0.555831 O\n0.103888 0.805285 0.944169 O\n0.164536 0.094393 0.397873 O\n0.164536 0.594393 0.102127 O\n0.335464 0.094393 0.602127 O\n0.335464 0.594393 0.897873 O\n0.396112 0.805285 0.055831 O\n0.396112 0.305285 0.444169 O\n0.603888 0.194715 0.944169 O\n0.603888 0.694715 0.555831 O\n0.664536 0.405607 0.102127 O\n0.664536 0.905607 0.397873 O\n0.835464 0.405607 0.897873 O\n0.835464 0.905607 0.602127 O\n0.896112 0.694715 0.444169 O\n0.896112 0.194715 0.055831 O\n0.032460 0.441172 0.341832 F\n0.032460 0.941172 0.158168 F\n0.250000 0.593770 0.500000 F\n0.250000 0.093770 0.000000 F\n0.467540 0.941172 0.841832 F\n0.467540 0.441172 0.658168 F\n0.532460 0.058828 0.158168 F\n0.532460 0.558828 0.341832 F\n0.750000 0.406230 0.500000 F\n0.750000 0.906230 0.000000 F\n0.967540 0.058828 0.841832 F\n0.967540 0.558828 0.658168 F\n",
"nsites": 36,
"nelements": 4,
"elements": [
"V",
"S",
"O",
"F"
],
"chemical_system": "F-O-S-V",
"density": 2.1592472783574745,
"density_atomic": 0.05736765466665259,
"volume": 627.5313189842942,
"volume_molar": 10.497449817310779,
"formula_full": "V4 S4 O16 F12",
"formula_reduced": "VSO4F3",
"formula_anonymous": "ABC3D4",
"energy": -232.90943429,
"energy_per_atom": -6.469706508055555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -209.57343429,
"band_gap": 0.6280000000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 5.4e-06,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:27.464000Z",
"spacegroup": 60
}
]
}